Natural Product: NPC134612

Natural Product IDNPC134612
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 RZRNAYUHWVFMIP-SQUSKLHYSA-N
IUPAC Name n.a.
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier n.a.
PubChem CID 25021708
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000175] Glycerolipids
        • [CHEMONTID:0003808] Monoradylglycerols
          • [CHEMONTID:0001133] Monoacylglycerols
            • [CHEMONTID:0001597] 1-monoacylglycerols

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

  Chemical Representations

Standard InCHIKey RZRNAYUHWVFMIP-SQUSKLHYSA-N
Standard InCHI InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9+/t20-/m1/s1
SMILES CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](CO)O

  Calculated Properties

Physi-Chem Properties

Molecular Weight:   356.29 Volume:   401.66
?
Van der Waals volume.
Dense:   0.887 LogP:   4.938
?
The logarithm of the n-octanol/water distribution coefficients.
logD7.4:   3.657
?
The logarithm of the n-octanol/water distribution coefficient at pH=7.4.
 LogS:   -3.731
?
The logarithm of aqueous solubility value.
Rotatable Bonds:   19.0 Rigid Bonds:   2.0
TPSA:   66.76
?
Topological Polar Surface Area.
 H-Bond Acceptor:   4.0
H-Bond Donor:   2.0 Rings:   0.0
Heavy Atoms:   4.0

MedChem Properties

QED Drug-Likeness Score:   0.208 GASA:   0.0
?
GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:   2.766 Fsp3:   0.857
MCE-18:   2.0
?
MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.
 Lipinski Rule-of-5:   Rejected
Pfizer Rule:   Accepted GSK Rule:   Accepted
Golden Triangle Rule:   Rejected BMS Rule:   0
Chelating Alert:   0 PAINS Alert:   0
Colloidal aggregators:   0.312 Fluc inhibitor:   0.03
?
The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:   0.003
?
The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1
 Green fluorescence:   0.0
?
The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:   0.951 Promiscuous compounds:   0.677

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:   -5.127 MDCK Permeability:   -4.675
Pgp-inhibitor:   0.001 Pgp-substrate:   0.021
PAMPA:   0.038
?
The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).
 Human Intestinal Absorption (HIA):   0.006
20% Bioavailability (F20%):   0.879 30% Bioavailability (F30%):   0.941
50% Bioavailability (F50%):   0.966

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):   0.0 MRP1:   0.322
Plasma Protein Binding (PPB):   98.46% Volume Distribution (VD):   -0.57
Fu: 0.605%
?
The fraction unbound in plasms.
 OATP1B1 inhibitor:   0.025
OATP1B3 inhibitor:   0.998 BCRP inhibitor:   0.412
BSEP inhibitor:   0.999

ADMET: Metabolism

CYP1A2-inhibitor:   0.0 CYP1A2-substrate:   1.0
CYP2C19-inhibitor:   0.0 CYP2C19-substrate:   0.052
CYP2C9-inhibitor:   0.001 CYP2C9-substrate:   0.898
CYP2D6-inhibitor:   0.965 CYP2D6-substrate:   0.999
CYP3A4-inhibitor:   0.0 CYP3A4-substrate:   1.0
CYP2B6-substrate:   0.0 CYP2C8-inhibitor:   1.0
HLM stability:   0.507
?
Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):  4.729 Half-life (T1/2):  0.727

ADMET: Toxicity

hERG Blockers:  0.062 hERG Blockers (10um):  0.368
Human Hepatotoxicity (H-HT):  0.41 Drug-induced Liver Injury (DILI):  0.011
AMES Toxicity:  0.397 Rat Oral Acute Toxicity:  0.013
Maximum Recommended Daily Dose:  0.089 Skin Sensitization:  1.0
Carcinogencity:  0.222 Eye Corrosion:  0.181
Eye Irritation:  0.895 Respiratory Toxicity:  0.404
Drug-induced Neurotoxicity:  0.039 Ototoxicity:  0.444
Hematotoxicity:  0.055 Drug-induced Nephrotoxicity:  0.519
Genotoxicity:  0.0 RPMI-8226 Immunitoxicity:  0.073
A549 Cytotoxicity:  0.665 Hek293 Cytotoxicity:  0.169
BCF:   0.992
?
Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].
 IGC50:   4.542
?
48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:   6.13
?
48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].
 LC50FM:   3.485
?
96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO681 Mesua ferrea Species Calophyllaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/S0040-4020(01)83306-8]
NPO809 Leitneria floridana Species Simaroubaceae Eukaryota n.a. aerial part n.a. PMID[11141127]
NPO4410 Laggera alata Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[12932128]
NPO27517 Crinum latifolium Species Amaryllidaceae Eukaryota n.a. leaf n.a. PMID[15595606]
NPO5635 Bauhinia purpurea Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[16562827]
NPO5635 Bauhinia purpurea Species Fabaceae Eukaryota n.a. root n.a. PMID[17480099]
NPO5635 Bauhinia purpurea Species Fabaceae Eukaryota roots Phitsanulok Province, Thailand 2004-MAY PMID[17480099]
NPO11021 Moringa oleifera Species Moringaceae Eukaryota n.a. leaf n.a. PMID[24024688]
NPO3302 Fusarium avenaceum Species Nectriaceae Eukaryota n.a. n.a. n.a. PMID[25475336]
NPO11021 Moringa oleifera Species Moringaceae Eukaryota n.a. n.a. n.a. PMID[38194794]
NPO11021 Moringa oleifera Species Moringaceae Eukaryota n.a. n.a. n.a. PMID[38195615]
NPO11021 Moringa oleifera Species Moringaceae Eukaryota n.a. n.a. n.a. PMID[38681233]
NPO11021 Moringa oleifera Species Moringaceae Eukaryota n.a. n.a. n.a. PMID[38731845]
NPO11021 Moringa oleifera Species Moringaceae Eukaryota n.a. n.a. n.a. PMID[39553766]
NPO681 Mesua ferrea Species Calophyllaceae Eukaryota n.a. n.a. n.a. PMID[39621736]
NPO11021 Moringa oleifera Species Moringaceae Eukaryota n.a. n.a. n.a. PMID[39723058]
NPO11021 Moringa oleifera Species Moringaceae Eukaryota n.a. n.a. n.a. PMID[7798960]
NPO7963 Excoecaria acerifolia Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO3302 Fusarium avenaceum Species Nectriaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO4221 Fusarium sacchari Species Nectriaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO5937 Garrya laurifolia Species Garryaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO7266 Goupia glabra Species Goupiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO4858 Helipterum gnaphaloides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO4410 Laggera alata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO8339 Lithothamnion corallioides Species Hapalidiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO3905 Medinilla magnifica Species Melastomataceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO681 Mesua ferrea Species Calophyllaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO8703 Monopteryx uaucu Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO11021 Moringa oleifera Species Moringaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO1585 Onobrychis bobrovii Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO5536 Papaver persicum Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO2703 Petteria ramentacea Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO5021 Podospora curvicolla Species Lasiosphaeriaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO823 Senecio cathcartensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO6187 Sequoia sempervirens Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO2501 Trifolium strepens Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO27517 Crinum latifolium Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO3357 Alnus cordata Species Betulaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO4628 Aloe deltoideodonta Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO5635 Bauhinia purpurea Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO4382 Elmerrillia papuana n.a. n.a. n.a. n.a. n.a. n.a. Database[COCONUT]
NPO1490 Goldfussia yunnanensis n.a. n.a. n.a. n.a. n.a. n.a. Database[COCONUT]
NPO8807 Laurentia longiflora n.a. n.a. n.a. n.a. n.a. n.a. Database[COCONUT]
NPO809 Leitneria floridana Species Simaroubaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO9608 Lepraria citrina Species Stereocaulaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO8977 Notholaena aschenborniana Species Pteridaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO9881 Petrosia hebes Species Petrosiidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO6828 Purpura aperta Species Muricidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25475 Syphonota geographica Species Aplysiidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO2455 Thermopsis mollis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO11021 Moringa oleifera Species Moringaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO11021 Moringa oleifera Species Moringaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO11021 Moringa oleifera Species Moringaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO11021 Moringa oleifera Species Moringaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO11021 Moringa oleifera Species Moringaceae Eukaryota n.a. n.a. Database[FooDB]
NPO27517 Crinum latifolium Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO681 Mesua ferrea Species Calophyllaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO6187 Sequoia sempervirens Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5536 Papaver persicum Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO495 Daemonorops draco Species Arecaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4410 Laggera alata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27517 Crinum latifolium Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO681 Mesua ferrea Species Calophyllaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6187 Sequoia sempervirens Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO495 Daemonorops draco Species Arecaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5536 Papaver persicum Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3905 Medinilla magnifica Species Melastomataceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO495 Daemonorops draco Species Arecaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO5536 Papaver persicum Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO495 Daemonorops draco Species Arecaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO3905 Medinilla magnifica Species Melastomataceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1490 Goldfussia yunnanensis n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO9881 Petrosia hebes Species Petrosiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6187 Sequoia sempervirens Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO681 Mesua ferrea Species Calophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4628 Aloe deltoideodonta Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8339 Lithothamnion corallioides Species Hapalidiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1585 Onobrychis bobrovii Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8977 Notholaena aschenborniana Species Pteridaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11021 Moringa oleifera Species Moringaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2501 Trifolium strepens Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3357 Alnus cordata Species Betulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5937 Garrya laurifolia Species Garryaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2703 Petteria ramentacea Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4858 Helipterum gnaphaloides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5021 Podospora curvicolla Species Lasiosphaeriaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO823 Senecio cathcartensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2455 Thermopsis mollis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6828 Purpura aperta Species Muricidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9608 Lepraria citrina Species Stereocaulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO809 Leitneria floridana Species Simaroubaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8703 Monopteryx uaucu Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8807 Laurentia longiflora n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO5536 Papaver persicum Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4382 Elmerrillia papuana n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO25475 Syphonota geographica Species Aplysiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO495 Daemonorops draco Species Arecaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4221 Fusarium sacchari Species Nectriaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7963 Excoecaria acerifolia Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5635 Bauhinia purpurea Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4410 Laggera alata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3302 Fusarium avenaceum Species Nectriaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7266 Goupia glabra Species Goupiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27517 Crinum latifolium Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].



  NP Quantity Composition/Concentration

Organism ID Organism Name Organism Material Preparation Organism Part NP Quantity (Standard) NP Quantity (Minimum) NP Quantity (Maximum) Quantity Unit Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].



 Biological Activity

Molecular-level activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference

In vitro activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference

In vivo activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference





 Experimental ADME

Experiment Model Experiment Tissue ADME Type ADME Relation ADME Value ADME Unit Reference





 Experimental Toxicity

Quantitative toxicity

Experiment Model Experiment Organism Toxicity Type Toxicity Relation Toxicity Value Toxicity Unit Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity Carcinogenicity Mutagenicity Cardiotoxicity Respiratory Toxicity Eye Irritation Endocrine Disruption
Hepatotoxicity Carcinogenicity Mutagenicity Cardiotoxicity Respiratory Toxicity Eye Irritation Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]


  Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

●  The left chart: Distribution of similarity level between NPC134612 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.5 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC104537
0.9143 High Similarity NPC330426
0.9143 High Similarity NPC127091
0.9143 High Similarity NPC22101
0.8333 Intermediate Similarity NPC321919
0.8333 Intermediate Similarity NPC476654
0.8333 Intermediate Similarity NPC476655
0.8333 Intermediate Similarity NPC476656
0.8125 Intermediate Similarity NPC488257
0.8125 Intermediate Similarity NPC469937
0.8125 Intermediate Similarity NPC94699
0.8125 Intermediate Similarity NPC320588
0.8125 Intermediate Similarity NPC53463
0.8108 Intermediate Similarity NPC271921
0.8 Intermediate Similarity NPC277597
0.7632 Intermediate Similarity NPC209327
0.7436 Intermediate Similarity NPC273508
0.7368 Intermediate Similarity NPC475443
0.7368 Intermediate Similarity NPC473829
0.7059 Intermediate Similarity NPC128061
0.7045 Intermediate Similarity NPC474321
0.6829 Remote Similarity NPC48218
0.6829 Remote Similarity NPC141481
0.6829 Remote Similarity NPC464342
0.6486 Remote Similarity NPC223677
0.6486 Remote Similarity NPC28779
0.6486 Remote Similarity NPC609455
0.6364 Remote Similarity NPC473559
0.6364 Remote Similarity NPC324981
0.6154 Remote Similarity NPC148192
0.6 Remote Similarity NPC485026
0.6 Remote Similarity NPC309606
0.5909 Remote Similarity NPC473772
0.5833 Remote Similarity NPC26253
0.5814 Remote Similarity NPC54925
0.566 Remote Similarity NPC489083
0.5641 Remote Similarity NPC10316
0.5641 Remote Similarity NPC200845
0.5556 Remote Similarity NPC488689
0.5526 Remote Similarity NPC71761
0.5526 Remote Similarity NPC39633
0.549 Remote Similarity NPC178758
0.549 Remote Similarity NPC192326
0.549 Remote Similarity NPC322769
0.5476 Remote Similarity NPC476660
0.5349 Remote Similarity NPC143857
0.5349 Remote Similarity NPC229252
0.5294 Remote Similarity NPC250028
0.5294 Remote Similarity NPC236579
0.5294 Remote Similarity NPC80234
0.5294 Remote Similarity NPC203531
0.5294 Remote Similarity NPC256163
0.5294 Remote Similarity NPC40597
0.5263 Remote Similarity NPC21693
0.5263 Remote Similarity NPC228473
0.5135 Remote Similarity NPC310746
0.5116 Remote Similarity NPC81896
0.5116 Remote Similarity NPC476657
0.5116 Remote Similarity NPC476659
0.5085 Remote Similarity NPC156089

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC134612 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.619 Remote Similarity NPD3728 Approved
0.5366 Remote Similarity NPD3730 Pre-clinical

Bioactivity similarity

  Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity
B: biological targets similarity
C: networks similarity
D: cell-based bioactivity similarity
E: similarity based on clinical data